tert-butyl (1R,3R,4S)-3-[5-[9-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C40H48N6O5 — CID 67506021

About tert-butyl (1R,3R,4S)-3-[5-[9-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3R,4S)-3-[5-[9-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 67506021) has the molecular formula C40H48N6O5 and a molecular weight of 692.86 g/mol. Its IUPAC name is tert-butyl (1R,3R,4S)-3-[5-[9-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3R,4S)-3-[5-[9-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 67506021
• Molecular Formula: C40H48N6O5
• Molecular Weight: 692.86 g/mol
• Exact Mass: 692.37
• IUPAC Name: tert-butyl (1R,3R,4S)-3-[5-[9-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)COCc2cc(-c4cnc([C@H]5[C@H]6CC[C@H](C6)N5C(=O)OC(C)(C)C)[nH]4)ccc2-3)[nH]1
• InChI: InChI=1S/C40H48N6O5/c1-39(2,3)50-37(47)45-15-7-8-33(45)35-41-19-31(43-35)23-10-13-29-26(16-23)21-49-22-27-17-24(11-14-30(27)29)32-20-42-36(44-32)34-25-9-12-28(18-25)46(34)38(48)51-40(4,5)6/h10-11,13-14,16-17,19-20,25,28,33-34H,7-9,12,15,18,21-22H2,1-6H3,(H,41,43)(H,42,44)/t25-,28+,33-,34+/m0/s1
• InChIKey: WEGHFMOLFATQTI-UUJVTPROSA-N
• XLogP: 8.70
• TPSA: 125.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.86
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3R,4S)-3-[5-[9-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1R,3R,4S)-3-[5-[9-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 67506021) is tert-butyl (1R,3R,4S)-3-[5-[9-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,3R,4S)-3-[5-[9-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,3R,4S)-3-[5-[9-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)COCc2cc(-c4cnc([C@H]5[C@H]6CC[C@H](C6)N5C(=O)OC(C)(C)C)[nH]4)ccc2-3)[nH]1.

What is the InChIKey of tert-butyl (1R,3R,4S)-3-[5-[9-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is WEGHFMOLFATQTI-UUJVTPROSA-N. The full InChI is InChI=1S/C40H48N6O5/c1-39(2,3)50-37(47)45-15-7-8-33(45)35-41-19-31(43-35)23-10-13-29-26(16-23)21-49-22-27-17-24(11-14-30(27)29)32-20-42-36(44-32)34-25-9-12-28(18-25)46(34)38(48)51-40(4,5)6/h10-11,13-14,16-17,19-20,25,28,33-34H,7-9,12,15,18,21-22H2,1-6H3,(H,41,43)(H,42,44)/t25-,28+,33-,34+/m0/s1.

What are the key properties of tert-butyl (1R,3R,4S)-3-[5-[9-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1R,3R,4S)-3-[5-[9-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 692.86 g/mol, XLogP of 8.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3R,4S)-3-[5-[9-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 67506021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).